7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one

C30H21FN4O3 — CID 171099180

IUPAC7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCCO/C=C/c1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C30H21FN4O3/c1-2-37-17-13-25-24-10-7-22(18-21(24)11-15-32-25)29-34-28(27(38-29)20-5-8-23(31)9-6-20)35-16-12-19-4-3-14-33-26(19)30(35)36/h3-18H,2H2,1H3/b17-13+
InChIKeyXMLAHJKXSJWMDO-GHRIWEEISA-N
MW504.52 g/mol
LogP6.40
Rot. Bonds6

About 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one

7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (PubChem CID 171099180) has the molecular formula C30H21FN4O3 and a molecular weight of 504.52 g/mol. Its IUPAC name is 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
PubChem CID171099180
Molecular FormulaC30H21FN4O3
Molecular Weight504.52 g/mol
Exact Mass504.16
IUPAC Name7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCCO/C=C/c1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C30H21FN4O3/c1-2-37-17-13-25-24-10-7-22(18-21(24)11-15-32-25)29-34-28(27(38-29)20-5-8-23(31)9-6-20)35-16-12-19-4-3-14-33-26(19)30(35)36/h3-18H,2H2,1H3/b17-13+
InChIKeyXMLAHJKXSJWMDO-GHRIWEEISA-N
XLogP6.40
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The IUPAC name of 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (CID 171099180) is 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.
What is the SMILES notation for 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is CCO/C=C/c1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12.
What is the InChIKey of 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The InChIKey is XMLAHJKXSJWMDO-GHRIWEEISA-N. The full InChI is InChI=1S/C30H21FN4O3/c1-2-37-17-13-25-24-10-7-22(18-21(24)11-15-32-25)29-34-28(27(38-29)20-5-8-23(31)9-6-20)35-16-12-19-4-3-14-33-26(19)30(35)36/h3-18H,2H2,1H3/b17-13+.
What are the key properties of 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one has a molecular weight of 504.52 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-[(E)-2-ethoxyethenyl]isoquinolin-6-yl]-5-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 171099180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).